Crystallography Open Database

Information card for entry 7152582

Preview

Structure parameters

Formula	C20 H22 O3 Si2
Calculated formula	C20 H22 O3 Si2
SMILES	[Si]1(O[Si](C)(C)c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)OC)(C)C
Title of publication	Disila-analogues of the synthetic retinoids EC23 and TTNN: synthesis, structure and biological evaluation.
Authors of publication	Gluyas, Josef B. G.; Burschka, Christian; Dörrich, Steffen; Vallet, Judith; Gronemeyer, Hinrich; Tacke, Reinhold
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	34
Pages of publication	6914 - 6929
a	60.024 ± 0.005 Å
b	11.4478 ± 0.0008 Å
c	8.7407 ± 0.0006 Å
α	90°
β	95.534 ± 0.004°
γ	90°
Cell volume	5978.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152582.cif
180311	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/25.	7152582.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152582.cif
66575	2012-09-11	cif/ Adding structures of 7152579, 7152580, 7152581, 7152582, 7152583, 7152584, 7152585, 7152586, 7152587 via cif-deposit CGI script.	7152582.cif